CAS 230615-59-5

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Also known as: 230615-59-5, 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine, 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-, Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

Molecular Formula

C₁₃H₁₀F₃N₃O₅

Molecular Weight

345.23 g/mol

InChI Key

BDTXJBWOCIFUMR-UHFFFAOYSA-N

1 2D Structure

CAS 230615-59-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

2.1.3 InChI Key

BDTXJBWOCIFUMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CN(CC1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-59-5

2. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

3. 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine

4. 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

5. Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

6. Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

7. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

8. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo-[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

9. Vareniline

10. Schembl1903629

11. Dtxsid90619029

12. Bcp10356

13. Cs-b0006

14. Mfcd10566032

15. Mfcd22208548

16. Akos016009780

17. Ac-9011

18. 1-(7,8-dinitro-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

19. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)ethanone

20. As-74544

21. Sy041559

22. Ft-0675012

23. J-014967

24. 7,8-dinitro-2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine

25. 1 -(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

26. 1-(4, 5-dinitro-10-aza-tricyclo(6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

27. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4-6-trien-10-yl)-2,2,2-trifluoroethanone

28. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7 ]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-triflouro-ethanone

29. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

30. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifloro-ethanone

31. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-triflouroethanone

32. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

33. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

34. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2.2,2-trifluoro-ethanone

35. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

36. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3.5-trien-10-yl)-2.2.2-trifluoro-ethanone

37. 1-{4,5-dinitro-10-azatricyclo[6.3.1.0(2),?]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀F₃N₃O₅
Molecular Weight	345.23 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	345.05725491 g/mol
Monoisotopic Mass	345.05725491 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	537
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1